(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[3-[(2-hydroxyacetyl)amino]cyclobutyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide

C23H25F7N2O3 — CID 134491243

IUPAC(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[3-[(2-hydroxyacetyl)amino]cyclobutyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide
SMILESO=C(CO)NC1CC(NC(=O)[C@@H]2CC[C@H]3c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)C1
InChIInChI=1S/C23H25F7N2O3/c24-21(22(25,26)27,23(28,29)30)12-2-4-15-11(7-12)1-3-17-16(15)5-6-18(17)20(35)32-14-8-13(9-14)31-19(34)10-33/h2,4,7,13-14,16-18,33H,1,3,5-6,8-10H2,(H,31,34)(H,32,35)/t13?,14?,16-,17+,18+/m0/s1
InChIKeyKDDCKSFXFWFNQN-ZTEIYONCSA-N
MW510.45 g/mol
LogP3.79
Rot. Bonds5

About (3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[3-[(2-hydroxyacetyl)amino]cyclobutyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide

(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[3-[(2-hydroxyacetyl)amino]cyclobutyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide (PubChem CID 134491243) has the molecular formula C23H25F7N2O3 and a molecular weight of 510.45 g/mol. Its IUPAC name is (3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[3-[(2-hydroxyacetyl)amino]cyclobutyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide.

Molecular Properties

Compound Name(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[3-[(2-hydroxyacetyl)amino]cyclobutyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide
PubChem CID134491243
Molecular FormulaC23H25F7N2O3
Molecular Weight510.45 g/mol
Exact Mass510.18
IUPAC Name(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[3-[(2-hydroxyacetyl)amino]cyclobutyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide
SMILESO=C(CO)NC1CC(NC(=O)[C@@H]2CC[C@H]3c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)C1
InChIInChI=1S/C23H25F7N2O3/c24-21(22(25,26)27,23(28,29)30)12-2-4-15-11(7-12)1-3-17-16(15)5-6-18(17)20(35)32-14-8-13(9-14)31-19(34)10-33/h2,4,7,13-14,16-18,33H,1,3,5-6,8-10H2,(H,31,34)(H,32,35)/t13?,14?,16-,17+,18+/m0/s1
InChIKeyKDDCKSFXFWFNQN-ZTEIYONCSA-N
XLogP3.79
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.45
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[3-[(2-hydroxyacetyl)amino]cyclobutyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[3-[(2-hydroxyacetyl)amino]cyclobutyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide?
The IUPAC name of (3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[3-[(2-hydroxyacetyl)amino]cyclobutyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide (CID 134491243) is (3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[3-[(2-hydroxyacetyl)amino]cyclobutyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide.
What is the SMILES notation for (3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[3-[(2-hydroxyacetyl)amino]cyclobutyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide?
The canonical SMILES for (3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[3-[(2-hydroxyacetyl)amino]cyclobutyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide is O=C(CO)NC1CC(NC(=O)[C@@H]2CC[C@H]3c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)C1.
What is the InChIKey of (3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[3-[(2-hydroxyacetyl)amino]cyclobutyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide?
The InChIKey is KDDCKSFXFWFNQN-ZTEIYONCSA-N. The full InChI is InChI=1S/C23H25F7N2O3/c24-21(22(25,26)27,23(28,29)30)12-2-4-15-11(7-12)1-3-17-16(15)5-6-18(17)20(35)32-14-8-13(9-14)31-19(34)10-33/h2,4,7,13-14,16-18,33H,1,3,5-6,8-10H2,(H,31,34)(H,32,35)/t13?,14?,16-,17+,18+/m0/s1.
What are the key properties of (3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[3-[(2-hydroxyacetyl)amino]cyclobutyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide?
(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[3-[(2-hydroxyacetyl)amino]cyclobutyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide has a molecular weight of 510.45 g/mol, XLogP of 3.79, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[3-[(2-hydroxyacetyl)amino]cyclobutyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide is sourced from PubChem (CID 134491243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).